Table Of ContentNanoscience and Computational Chemistry
NANOSCIENCE and
Research Progress
This book provides innovative chapters covering new methodologies and
NanoimspcoriteNanat canpeop lasiccnatidoen nsC cinoe tmh ae pfnieudldt saC otfoi onmanpoasulc ietCnahctei aomnd aicsoltm Crpyuh taetimonaisl try COMPUTATIONAL
chemistry. Contributions range from new methods to novel applications NANNOASNCOIESNCCIEN aCnEd a nd
Research RPersoegarrecshs Progress
of existing methods to help readers gain an understanding of the
iTmhipso brtombfaioeonaklotd t kpea, rpieiosaTipxv mlphali ida ilcpsahenao isbdtngr itoi/hoinano ngnqnrks t ou ts pivhantarlep iout tpivbhycvli eaetidtcu soefcarioschatel i lal oiu dfnpbnonsntesrd eo ho rerivfanesra vs l ntytcieiohaivoanrenevr g eocfc rsihftheihc enalniedrgepesos nwt,nr e coyp ereaf wsra no an tcdvm naoai dnave m ieodtnchrsvoegiaconma indagenconp ninenl ucoedgtegvwa f esiuat eryimlnosv sld inteae avtwcnmhelod lo,ms d f.a op Tntluhodteig as it eios nanld COMCPCOUHMTEAPMUTISTOATNRTIYAO LN AL
chemisgtirvyi.n Cg oncnhutemrimbeuirsottiuorsyn. scC oromannptgraiebr ifusrtoiomnns sno erfaw dn imgffee rtfrehonomtd sm n teotw hn omodveset.lh aopdpsl itcoa tniovnesl applications
of existing moetfh eoxdist tinog h melpet rheoaddse tros hgaelipn arena udnerdse rgsatiann adnin ugn odfe trhseta nding of the Research Progress
material and/mora tsetriuacl taunradl/ bore hsatrvuiocrt uorfa ln beweh anvido ra dovfa necwe da nsyds atedmvasn. cTehdi s ystems. This CHECMHISETMRIYS TRY
book isA ab ohuigt hbth oqeou kEa dliisti tyao t rhosioglh f oqru raelsiteya trochole rfos,r preroseviadricnhge rasn, opvreorvvidieiwng o afn t hoev erview of the
field, eAxpnldarienwifni egGl dt. h,M ee exbrpaclsaidcne iunr,ng Pd tehhrDely, biinsag sc ituch ruereonnrdytel yral tya iafnf igmli atehtaeendoi rnwyg itfauhtl atlhe mev eeRl,ae naseinnadgr fcuhl level, and
giving nInusmtiteurtogeui vsoin fc goT mhneupomarreitrsiocouansls aconofdm d Apifpafeprrilseieondnt smP ohefyt shdioicfdafesl-r.Cenhte mmiestthryo d(IsN. IFTA),
ResearRcehs eParrocghr ePsrso gress
Argentina. He has worked at Shell Argentina as Luboil, Asphalts and
About Dthiest iElldaAittiboronsu Pt rtohcee Essd iTteocrhsnologist and Safeguarding and Project
Technologist, from 2001–2006.
Andrew G. MAerncdardeewr, GP.h MD,e risc acduerr,e nPthlyD ,a fisfi lciautrerde nwtliyth a tfhfieli aRtesde waritchh the Research
InstitutEed oufa rTdhIone soAtri.et uCtitacesa otl rfao nT, dhP ehAoDpr,pe twliecadasl Paaphnpydso iAicnpatpel-ldCie hades m Pahi smytsreiycm a(IblN-eCIrhF oeTfmA )ti,hs etr yS c(IieNnIFtiTfiAc) ,
ArgentiRneas.e HaerAc hrgaeesr n Gwtironorauk.pe Hd o eaf htt ahSseh ewAlorl grAekrnegdtei naatti nNSaha eatilsol nLAaurglb eRoneilts,i enAasr pcahsa LCltuosbu aonnicld,i l A, aspnhda hltes and
Distillactoionnt iPnurDoeicse tcisluslar Ttrieoncnht lnPy oraolsoc geais sSst uTapenecdrh iSnorao flRoeegsuiseatar ardcnihndeg rS .a aPnfderig oPurr aotrojde ticnhtga ta, nhde Pbreocjaemcte a
Technorleosgeisatr,cT hfer coshmcnie o2nl0oti0gs1its –at2,t 0ftr0hoe6m .T 2h0eo0r1e–t2ic0a0l 6a.nd Applied Research Institute
located at La Plata National University where he founded the Group for
EduardToh eAo. rCeEtaidsctuarlao rC,d hPoeh mAD.,i sCwtarayss t irnaop ,1p P9o7hin4Dt.,e wd aass aap mpoeimntbeder a osf at hme eSmcbieenrt iofifc the Scientific
Researcher GRroeuspea orfc hthere GAroguenpt oinfa t hNea tAiorgneanl tRineas eNaarctiho nCaolu Rnecsile,a arnchd Cheo uncil, and he
continuAe.s K c. uHrcraoegnhtil,ny uPaehssD ac, uSisru rtpehenert ilaoyu ra tRhse oasr e Saaunrpcdhe erediro.i rtP oRrie osrfe ta6or5 ct hbeaorto., kPhsre ia obsre twcoae mtllh aea sta, 1 h0e0 b0e came a
researcphu bscliisehrnetdsise tpa arctp heth rssec iTnehn vetaiosrrtieo atuitcs at hjlo eau nTrndha eAlospr peatnliedcda cl Roanensfdee raAerpnccphel iI enpdsr otRicteueseteda irncghs .I nDsrt.i tute
locatedH atg hLia hlPoaclsaa trtae cdNe aivtei oLdna sa Pel lvUaetnraaiv lNe grarstaitonynt swa,lh cUeornneis vhueerlt sefiotdyu fnwodrhe eadr net uhhmee Gbfoerour unopdf e fmdo rat hjoer Group for
Theorectiocraplo CraThtheimoeonirse,t traiycn aidnl iC1sh9 ae7 mf4r.ei sqturye nint s1p9e7a4k.e r to national and international
audiences. Since 1983, he served as a professor at several universities.
A. K. HHaeg hisi, cPAuh.r rDKe,.n itHsl yat hgEehd iia,t uoPtrh-iDon,r- C iashn itdehf e odafiut sother vooerf ra a6nl 5djo beuodronitkaoslrs a,o saf nw6de5 lh lb eao sios k1 as0l s0aos0 aw efallc auslt y1 000
publishmedem pbaepreu robsfl i isUnh neviadvre iprosauiptsye j rosuf i rnGn uavaillsra inaon u(dIsr acjonou)n rfanenardelsn a ca emn dpe rmcoocbnefer droeifnn gcthse.e p DCrroa. cneaeddiainng s. Dr. Editors
Haghi hRaes eraercHcehaiv gaehndid sh eDavsee vrealclo egpirmvaenednt st, e Ccveonrnatselu rgl troeafdn S tfsco,ir e cano cnesusum latbneedr fCoufrl tamu nraeujosmr ( bCeRrD oCfS mC)a,j or Andrew G. Mercader, PhD
corporMatoionntsre,c aaoln,r pdQo uirsea bati eofcrne,s qC, uaennadtd isasp. ae afkreqr utoe nnta stpioenaakle ar ntdo innatteironnaatli oannadl international
Eduardo A. Castro, PhD
audiences. Sianucde ie1n9c8e3s,. hSein sceer v1e9d8 a3s, ha ep sroefrevsesdo ar sa ta spervoefreasls uonr iavet rsseitvieersa.l universities.
He is currentlHy eE idsi tcourr-irne-nCthlyie Efd oitfo sr-eivne-Crahli ejofu orfn aslesv, earnadl johue rinsa alsls, oa nad f ahceu litsy a lso a faculty A. K. Haghi, PhD
member of Umnievmerbsietry of UGnuivlaenrs (itIrya onf) Ganudil aan m (Ieramnb) earn odf at hme eCmabneard ioafn t he Canadian Editors Editors
Research andR Deseevealrocphm aenndt DCeevnetleorp omfe Snct iCenecnetesr a onfd S Ccuieltnucres a(CndR DCCuSltCu)r,e s (CRDCSC), Andrew G.A Mnderecwad Ger., MPheDrcader, PhD
Montreal, QueMboenct,r Cealn, aQduae.bec, Canada. Eduardo AE. dCuaasrtdroo, APh.D Castro, PhD
ISBN: 978-1-926895-59-8 A. K. HaghAi,. PKh.D H aghi, PhD
9 0 0 0 0
N10897
ISBN: 997788-1-9922668IS95B55-N59:98 9-878-1-926895-59-8
9 0 0 0 0 9 0 0 0 0
9 781926 895598 9 781926 895598
www.appleacademicpress.com
Mercader
Castro NANOSCIENCE and COMPUTATIONAL CHEMISTRY
Haghi Research Progress
Mercader
Castro NANOSCIENCE and COMPUTATIONAL CHEMISTRY
Haghi Research Progress
Mercader
Castro NANOSCIENCE and COMPUTATIONAL CHEMISTRY
Haghi Research Progress
NANOSCIENCE
AND COMPUTATIONAL
CHEMISTRY
Research Progress
NANOSCIENCE
AND COMPUTATIONAL
CHEMISTRY
Research Progress
Edited by
Andrew G. Mercader, PhD, Eduardo A. Castro, PhD
and A. K. Haghi, PhD
Apple Academic Press
TORONTO NEW JERSEY
CRC Press Apple Academic Press, Inc
Taylor & Francis Group 3333 Mistwell Crescent
6000 Broken Sound Parkway NW, Suite 300 Oakville, ON L6L 0A2
Boca Raton, FL 33487-2742 Canada
© 2013 by Apple Academic Press, Inc.
Exclusive worldwide distribution by CRC Press an imprint of Taylor & Francis Group, an Informa
business
No claim to original U.S. Government works
Version Date: 20131210
International Standard Book Number-13: 978-1-4822-1426-0 (eBook - PDF)
This book contains information obtained from authentic and highly regarded sources. Reason-
able efforts have been made to publish reliable data and information, but the author and publisher
cannot assume responsibility for the validity of all materials or the consequences of their use. The
authors and publishers have attempted to trace the copyright holders of all material reproduced in
this publication and apologize to copyright holders if permission to publish in this form has not
been obtained. If any copyright material has not been acknowledged please write and let us know so
we may rectify in any future reprint.
Except as permitted under U.S. Copyright Law, no part of this book may be reprinted, reproduced,
transmitted, or utilized in any form by any electronic, mechanical, or other means, now known or
hereafter invented, including photocopying, microfilming, and recording, or in any information
storage or retrieval system, without written permission from the publishers.
For permission to photocopy or use material electronically from this work, please access www.
copyright.com (http://www.copyright.com/) or contact the Copyright Clearance Center, Inc.
(CCC), 222 Rosewood Drive, Danvers, MA 01923, 978-750-8400. CCC is a not-for-profit organiza-
tion that provides licenses and registration for a variety of users. For organizations that have been
granted a photocopy license by the CCC, a separate system of payment has been arranged.
Trademark Notice: Product or corporate names may be trademarks or registered trademarks, and
are used only for identification and explanation without intent to infringe.
Visit the Taylor & Francis Web site at
http://www.taylorandfrancis.com
and the CRC Press Web site at
http://www.crcpress.com
For information about Apple Academic Press product
http://www.appleacademicpress.com
ABOUT THE EDITORS
Andrew G. Mercader, PhD
Dr. Andrew G. Mercader studied physical chemistry at the Faculty of Chemistry
of La Plata National University (UNLP), Buenos Aires, Argentina, from 1995–
2001. Afterwards he joined Shell Argentina to work as Luboil, Asphalts and Dis-
tillation Process Technologist as well as Safeguarding and Project Technologist,
from 2001–2006. His PhD work on the development and applications of QSAR/
QSPR theory was performed at the Theoretical and Applied Research Institute
located at La Plata National University (INIFTA) from 2006–2009. After that he
obtained a post-doctoral scholarship to work on theoretical-experimental studies
of biflavonoids at IBIMOL (ex PRALIB), Faculty of Pharmacy and Biochemistry,
University of Buenos Aires (UBA) from 2009–2012. He is currently a member
of the Scientific Researcher Career in the Argentina National Research Council
at INIFTA.
Eduardo A. Castro, PhD
Dr. Eduardo A. Castro’s career was launched by studying physical chemistry at
the Faculty of Chemistry of the La Plata National University of La Plata, Buenos
Aires, Argentina, during 1963–1970. His diploma work to get his PhD degree was
on calculation of HMO and related semi empirical methods of beta-carotene for
analyze chemical reactivity and electronic spectrum. Incidentally, his only avail-
able computational resource on that time was a diagonalization subroutine for
symmetric matrices and his only disposable instruction book was Andrew Stre-
itwieser’s on Theoretical Organic Chemistry. From 1971–1972 he performed his
PhD work at the Physics Department of the National La Plata University, working
under supervision of Manuel Sorarrain. After that he worked as a research scien-
tist at the Theoretical and Applied Research Institute located at La Plata National
University, where he founded the Group for Theoretical Chemistry in 1974. He
was appointed as a member of the Scientific Researcher Career in the Argentina
National Research Council, and he continues up to the present time as a Superior
Researcher.
A. K. Haghi, PhD
Dr. A. K. Haghi holds a BSc in urban and environmental engineering from the
University of North Carolina (USA), a MSc in mechanical engineering from North
vi About the Editors
Carolina A&T State University (USA), a DEA in applied mechanics, acoustics,
and materials from the Université de Technologie de Compiègne (France), and a
PhD in engineering sciences from the Université de Franche-Comté (France). He
has written about 1500 original articles, 250 monographs, and 170 chapters in 40
volumes, and more than 50 academic books. It is apparent from this work that he
has made valuable contributions to the theory and practice of chemical engineer-
ing, heat and mass transfer, porous media, industrial drying, polymers, nanofibers
and nanocomposites.
Dr. Haghi is Editor-in-Chief of International Journal of Chemoinformatics
and Chemical Engineering and Editor-in-Chief of Polymers Research Journal.
He is member of many editorial boards of journals published in U.S.A.
He is Senior Editor of Apple Academic Press (Canada).
He served as associate member of University of Ottawa and was a member
of Canadian Society of Mechanical Engineering. He serves as dean of faculty of
Engineering at University of Guilan (Iran).
CONTENTS
List of Abbreviations .................................................................................. ix
List of Symbols ......................................................................................... xiii
Preface .......................................................................................................xv
Acknowledgment ...................................................................................... xix
1. Advances in Applications of Nanotechnology to Drug Delivery:
A Biopharmaceutical Perspective .............................................................. 1
Carolina L. Bellera, Andrea V. Enrique, Alan Talevi and Luis E. Bruno-Blanch
2. Radiolabeled Nanoparticles Using β+ Radionuclides as Diagnostic
Agents: An Overview and a Chemotopological Approach .................... 25
Nancy Y. Quintero, Isaac M. Cohen and Guillermo Restrepo
3. Carbon-Based High Aspect Ratio Polymer Nanocomposites ................ 85
Thomas Gkourmpis
4. Ultrafast Laser Dynamics on Molecular Nanomagnets ....................... 125
Georgios Lefkidis
5. Alternant Conjugated Organic Oligomers as Templates for
Sustainable Carbon Nanotube-Based Molecular Nanowire
Technologies ............................................................................................. 165
Sergio Manzetti
6. Designing of Some Novel Molecular Templates Suitable for
Hydrogen Storage Applications: A Theoretical Approach .................. 195
Sukanta Mondal, Arindam Chakraborty, Sudip Pan and Pratim K. Chattaraj
7. Computational Insights of Adsorption and Catalysis Within
Nanoporous Zeolites ............................................................................... 249
Gang Yang
8. Cluster Bundlet Model of Single-Wall C, BC2N and
BN Nanotubes, Cones and Horns .......................................................... 271
Francisco Torrens and Gloria Castellano
9. Computational Strategies for Nonlinear Optical Properties
of Carbon Nano-Systems ........................................................................ 309
Shabbir Muhammad and Masayoshi Nakano
viii Contents
10. Modern Density Functional Theory a Useful Tool for the
Computational Study of Nanotechnology ............................................. 333
Reinaldo Pis Diez
11. Molecular Dynamics Simulations: Applicability and Scopes in
Computational Biochemistry ................................................................. 371
Kshatresh Dutta Dubey and Rajendra Prasad Ojha
12. Structural Information From Molecular Descriptors Based on
the Monte Carlo Method: Applications to Nanoscale Structures ....... 401
Dan Ciubotariu, Valentin Gogonea and Ciprian Ciubotariu
Index ......................................................................................................... 451
